ACROSORGANICS-ZINC01758783

MMsINC code: MMs00011875

• Type: Neutral
• Formula: C₄H₉NO₂
• SMILES: O(C(=O)CCN)C
• InChI: InChI=1/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3

Potential Energy
Epot(MMFF94)=1.27768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.121 g/mol
• logS: 0.42801
• SlogP: -0.4918
• Reactive groups: 1

Topological Properties

• Globularity: 0.0557382
• Sterimol/B1: 2.44761
• Sterimol/B2: 2.62803
• Sterimol/B3: 2.8065
• Sterimol/B4: 2.99697
• Sterimol/L: 10.4903

Surface and Volume Properties

• Accessible surface: 288.399
• Positive charged surface: 234.822
• Negative charged surface: 53.5771
• Volume: 104.5
• Hydrophobic surface: 176.545
• Hydrophilic surface: 111.854

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1